4-[[(2S,5S)-3-(4-cyano-3-methylphenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide

C22H22F3N3O3 — CID 139267920

IUPAC4-[[(2S,5S)-3-(4-cyano-3-methylphenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide
SMILESCc1cc(N2C[C@@H](COc3ccc(C(=O)N(C)C)cc3)O[C@H]2C(F)(F)F)ccc1C#N
InChIInChI=1S/C22H22F3N3O3/c1-14-10-17(7-4-16(14)11-26)28-12-19(31-21(28)22(23,24)25)13-30-18-8-5-15(6-9-18)20(29)27(2)3/h4-10,19,21H,12-13H2,1-3H3/t19-,21-/m0/s1
InChIKeyDBLPQGJBVILXTL-FPOVZHCZSA-N
MW433.43 g/mol
LogP3.74
Rot. Bonds5

About 4-[[(2S,5S)-3-(4-cyano-3-methylphenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide

4-[[(2S,5S)-3-(4-cyano-3-methylphenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide (PubChem CID 139267920) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 4-[[(2S,5S)-3-(4-cyano-3-methylphenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[(2S,5S)-3-(4-cyano-3-methylphenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide
PubChem CID139267920
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name4-[[(2S,5S)-3-(4-cyano-3-methylphenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide
SMILESCc1cc(N2C[C@@H](COc3ccc(C(=O)N(C)C)cc3)O[C@H]2C(F)(F)F)ccc1C#N
InChIInChI=1S/C22H22F3N3O3/c1-14-10-17(7-4-16(14)11-26)28-12-19(31-21(28)22(23,24)25)13-30-18-8-5-15(6-9-18)20(29)27(2)3/h4-10,19,21H,12-13H2,1-3H3/t19-,21-/m0/s1
InChIKeyDBLPQGJBVILXTL-FPOVZHCZSA-N
XLogP3.74
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5S)-3-(4-cyano-3-methylphenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[(2S,5S)-3-(4-cyano-3-methylphenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide (CID 139267920) is 4-[[(2S,5S)-3-(4-cyano-3-methylphenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[(2S,5S)-3-(4-cyano-3-methylphenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[(2S,5S)-3-(4-cyano-3-methylphenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide is Cc1cc(N2C[C@@H](COc3ccc(C(=O)N(C)C)cc3)O[C@H]2C(F)(F)F)ccc1C#N.
What is the InChIKey of 4-[[(2S,5S)-3-(4-cyano-3-methylphenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide?
The InChIKey is DBLPQGJBVILXTL-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-14-10-17(7-4-16(14)11-26)28-12-19(31-21(28)22(23,24)25)13-30-18-8-5-15(6-9-18)20(29)27(2)3/h4-10,19,21H,12-13H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of 4-[[(2S,5S)-3-(4-cyano-3-methylphenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide?
4-[[(2S,5S)-3-(4-cyano-3-methylphenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide has a molecular weight of 433.43 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,5S)-3-(4-cyano-3-methylphenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 139267920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).